CID 215535

4'-methylacetophenonehelveticosol

Structural Information

Molecular Formula
C38H52O9
SMILES
CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)(C)C8=CC=C(C=C8)C
InChI
InChI=1S/C38H52O9/c1-22-5-7-25(8-6-22)35(4)46-30-18-32(44-23(2)33(30)47-35)45-26-9-14-36(21-39)28-10-13-34(3)27(24-17-31(40)43-20-24)12-16-38(34,42)29(28)11-15-37(36,41)19-26/h5-8,17,23,26-30,32-33,39,41-42H,9-16,18-21H2,1-4H3
InChIKey
DKYPYYYHMCCNOL-UHFFFAOYSA-N
Compound name
3-[3-[[2,4-dimethyl-2-(4-methylphenyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.36115 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.36843 241.8
[M+Na]+ 675.35037 246.4
[M+NH4]+ 670.39497 253.1
[M+K]+ 691.32431 239.8
[M-H]- 651.35387 250.2
[M+Na-2H]- 673.33582 241.7
[M]+ 652.36060 245.3
[M]- 652.36170 245.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.